N-[4-(1H-pyrazol-5-yl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 448606
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: C(=O)(C1CN(Cc2c3ncccc3ccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc2c1nccc2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H25N5O/c31-25(28-22-10-8-18(9-11-22)23-12-14-27-29-23)21-7-3-15-30(17-21)16-20-5-1-4-19-6-2-13-26-24(19)20/h1-2,4-6,8-14,21H,3,7,15-17H2,(H,27,29)(H,28,31)
• InChIKey: SQJXGAZVGQRYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2H-pyrazol-3-yl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(8-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31630537
• LogD (pH = 7.4): 1.8043311
• Log P: 3.6070278
• 摩尔折射率: 123.7283 cm^3
• 极化性: 49.25527 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5